{4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 728216
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-18(13-25)21-22-19(23)15-5-4-10-24(12-15)11-14-8-9-20-17-7-3-2-6-16(14)17/h2-3,6-9,15,25H,4-5,10-13H2,1H3
• InChIKey: BPBCZQOPKOYTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methanol
• 别名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.828291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2280607
• LogD (pH = 7.4): -0.7514065
• Log P: 1.0715426
• 摩尔折射率: 98.8155 cm^3
• 极化性: 38.46327 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.37
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4